iterations/neb0_image01_iter9.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.46775180711 0.244505189893 0.471329372101} O1 1 1
14 {} {0.327182039964 0.250500497095 0.555822471762} Si1 2 1
14 {} {0.60255352563 0.328511313443 0.432144367722} Si2 3 1
8 {} {0.562595662636 0.475311266442 0.365145196016} O2 4 1
8 {} {0.331344942045 0.379390840989 0.658285757703} O3 5 1
14 {} {0.266924243101 0.5129100201 0.728677148816} Si3 6 1
14 {} {0.52420503126 0.636285174286 0.370214242965} Si4 7 1
1 {} {0.316376555691 0.127266443349 0.637558257428} H1 8 1
1 {} {0.213792713032 0.265188112733 0.460988183758} H2 9 1
1 {} {0.675565991956 0.248861473105 0.330034327696} H3 10 1
1 {} {0.684802843522 0.350585976176 0.554597952343} H4 11 1
1 {} {0.12078245443 0.487312472782 0.748682346052} H5 12 1
1 {} {0.341593439453 0.530566357342 0.856202634136} H6 13 1
1 {} {0.388221098764 0.685162576811 0.3342459657} H7 14 1
1 {} {0.61306817084 0.704381540702 0.272234642065} H8 15 1
1 {} {0.559200357306 0.689856566048 0.506481480104} H10 16 1
8 {} {0.271409473782 0.642354202805 0.633204186677} O 17 1
1 {} {0.342715785375 0.713567930214 0.615209462762} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end